Publications

220. K.Gubanov, D.Vivod, C. Sauer, M. Brzhezinskaya, D. Zahn, R.H.Fink
“Interplay at PMMA Dielectric and C13-BTBT Semiconductor Interface”
Phys.Chem.Chem.Phys., in press.

219. M.Macht, D.Zahn
“Molecular Simulation of Size-Dependent Crystal Stability and Water Solubility of Carbamazepine Polymorphs: Guides to tailor Drug Formulation”
J.Pharm.Sci., in press.

218. E.Harrer, C.Müller, H.Dube, D.Zahn
“Assessing the dynamics of hemithioindigo-based photoswitches using multi-state molecular mechanics”
J.Phys.Chem.A., in press.

217. E.Mack, A. Cadranel,  E.Harrer, X.Zhou, M.Wu, L.Lourenço, D.Zahn, E.Spiecker, C.Backes, D.Guldi
“Morphological and electronic control of interfacial charge transfer in 2D transition metal dichalcogenide hybrids”
ACS Nano, in press.

216. M.Macht, D.Zahn
“Two-step Crystal Dissolution: A Molecular Mechanism to Rationalize Empiric Models of Drug Release from API Formulations for Oral Administration”
Angew.Chem.Int.Ed., 2025, e202507827.

215. L.Knörr, H.Bühlmeyer, J.Steffen, S.Trzeciak, J.Hauner, D.Zahn, A.Görling, J.Libuda
“Adsorption and Structure Formation of the Carbonyl-Functionalized Ionic Liquid [5-oxo-C6C1Im][NTf2] on Au(111): A Combined IRAS, STM, DFT, and MD Study”
Chem.Phys.Chem., 2025, e202500229.

214. T.Wonglakhon, D.Zahn, N.Jommala, S.Laksee, P. Nuengmatcha, B.Ninwong, Y.Thepchuay
“Experimental and Computational Study of Ecofriendly Synthesis of Silver Nanoparticles from Natural Extracts: Self-Controlled Nucleation and Growth, and Colorimetric Detection of Heavy Metal Ions”
Surf. Interfaces, 2025, 68, 106618.

213. L.Müller, A.Zehetmeier, A.Höfling, H.Gaß, J.Voß, D.Krappmann, L.Rockmann, E.Harrer, D.Zahn, A.Hirsch, M.Halik
“Tailorable Nanoparticles for Magnetic Water Cleaning of Polychlorinated Biphenyls”
Small methods, 2025, 2500537.

212. K.Savvidi, L.Ahrens-Iwers, L.C.Ciacchi, D.Zahn, M.Mueser, R.Meißner
“Efficient treatment of long-range electrostatics in charge equilibration approaches”
J.Chem.Phys., 2025, 162, 174108.

211. P.Maier, M.Macht, S.Beck, P.Kolkhir, M.Babina, A.Kremer, D.Zahn, K.Wolf
“MRGPRX2 ligandome: Molecular simulations reveal three categories of ligand-receptor interactions”
J.Struct.Biol., 2025, 217, 108193.

210. M.Macht, P.Duchstein, D.Zahn
“On the pK of crystal surfaces: molecular modeling of crystallite protonation, local reorganization and solute dissociation”
Cryst.Eng.Comm., 2025, 27, 1392-139.

209. A.J.Bornschlegl, P.Duchstein, J.Wu, J.S. Rocha-Ortiz, M.Caicedo-Reina, A.Ortiz, B.Insuasty, D.Zahn, L.Lüer, C.J.Brabec
“An Automated Workflow to Discover the Structure–Stability Relations for Radiation Hard Molecular Semiconductors”
J.Am.Chem.Soc., 2025, 147, 2, 1957-1967.

208. K.Götz, A.Prihoda, C.Shen, M.Dierner, J.Dallmann, S.Prusch, D.Zahn, E.Spiecker, T.Unruh
“Nucleation Behavior of SnS2 on Thiol Functionalized SAMs During Solution-Based Atomic Layer Deposition”
Adv. Mater. Interfaces 2024, 2300990.

207. S.Trzeciak, D.Zahn
“Assessing Solid Catalysts with Ionic Liquid Layers (SCILL) from Molecular Dynamics Simulations: On the role of local charge polarization”
Chem.Eur.J., 2024, 30, e202402036.

206. T.Wonglakhon, S.Maisel, A.Görling, D.Zahn
“Local Charge Distribution in GaxPdy Intermetallics: Characterizing Catalyst Surfaces from Large-Scale Molecular Mechanics Simulations”
Crystals,  2024, 14, 592.

205. P.Puhlmann, D.Zahn
“Molecular Dynamics Simulation of Silicone Oil Polymerization from combined QM/MM Modelling”
Polymers, 2024, 16, 1755.

204. D.Vivod, J.Voss, M.Halik, D.Zahn
“Tailoring the Wetting Behavior of Self-Assembled Monolayers by Surface Charge”
J.Phys.Chem. C, 2024, 128, 20, 8498–8504.

203. S.Mayer, A.Bergen, Z.Zhai, S.Trzeciak, J.Chu, D.Zahn, T.Koller, K.Meyer, N.Vogel
“Evolution of Surface Tension and Hansen Parameters of Homologous Series of Imidazolium-Based Ionic Liquids”
Langmuir,2024, 40, 18, 9529–9542.

202. F.Sure, J.Einsiedel, P.Gmeiner, P.Duchstein, D.Zahn, C.Korbmacher, A.V.Ilyaskin
“The small molecule activator S3969 stimulates the epithelial sodium channel (ENaC) by interacting with a specific binding pocket in the channel’s β-subunit”
J.Biol.Chem., 2024, 300, 105785.

201. B.Ni, D.Vivod, J.Avaro, H.Qi, D.Zahn, H.Cölfen
“Reversible chirality inversion of an AuAgx-cysteine coordination polymer by pH change”
Nat.Commun. 2024, 15, 2042.

200. H.Lu, M.Macht, R.Rosenberg, E.Wiedenbeck, M.Lukas, D.Qi, D.Maltseva, D.Zahn, H.Cölfen, M.Bonn
“Organic Nucleation: Water Rearrangement Reveals the Pathway of Ibuprofen”
Small 2024, 2307858.

199. J.Konrad, D.Zahn
“Bottom-to-Top Modelling of Epoxy Resins: From Atomic Models to Meso-Scale Fracture Mechanisms”
J. Chem. Phys. 2024, 160, 024111.

198. J.Hauner, H.Bühlmeyer, J.Steffen, S.Trzeciak, N.Taccardi, P.Wasserscheid, D.Zahn, A.Görling, J.Libuda
“Temperature-Dependent Structure Formation in the Wetting Layer of the Ionic Liquid [C2C1Im][OTf] on Au(111)”
J. Phys.Chem.C. 2024, 128, 3894-3906.

197. A.Aziz, M.Macht, B.Becit, D.Zahn
“Molecular Characterization of Mesoporous Silica (Un)Loading by Gemcitabine and Ibuprofen – an Interplay of Salt-Bridges and Hydrogen Bonds”
J. Pharm. Sci, 2024, 113, 785-790.

196. P.Duchstein, F.Loeffler, D.Zahn
“Efficient Assessment of ‘instantaneous pK’ Values from Molecular Dynamics Simulations”
Chem.Phys.Chem, 2024, 25, e2023004.

195. C.L. Tavera-Méndez, A. Bergen, S. Trzeciak, F.W. Heinemann, R. Graf, D. Zahn, K. Meyer, M. Hartmann, D. Wisser
“Self-Assembled Supported Ionic Liquids”
Chem. Eur. J. 2023,   e202303.

194. L.Winter, S.Trzeciak, C.C. Fernández, S.Massicot, T.Talwar, F.Maier, D.Zahn, H.-P.Steinrück
“Tailoring the Selectivity of 1,3 Butadiene versus 1 Butene Adsorption on Pt(111) by Ultrathin Ionic Liquid Films”
ACS Catal. 2023, 13, 10866–10877.

193. J.Konrad, D.Zahn
“Interfaces in reinforced epoxy resins: from molecular scale understanding towards mechanical properties”
J. Mol. Model.,2023, 29, 243.

192. H.Bühlmeyer, J.Hauner, R.Eschenbacher, J.Steffen, S.Trzeciak, N.Taccardi, A.Görling, D.Zahn, P.Wasserscheid, J.Libuda
“Structure Formation in an Ionic Liquid Wetting Layer: A Combined STM, IRAS, DFT and MD Study of [C2C1Im][OTf] on Au(111)”
Chem. Eur. J., 2023, 29, e202301328.

191. R.Eschenbacher, S.Trzeciak, C.Schuschke, S.Schötz, C.Hohner, D.Blaumeiser, D.Zahn, T.Retzer, J.Libuda
“Thermal stability and CO permeability of [C4C1Pyr][NTf2]/Pd(111) model SCILLs: From UHV to ambient pressure”
Topics in Catalysis 2023, 66, 1202–1216.

190. J. Konrad, P. Moretti, D.Zahn,
“Molecular Simulations and Network Analyses of Surface/Interface Effects in Epoxy Resins: How Bonding Adapts to Boundary Conditions”
Polymers 2022, 14, 4069.

189. J.Konrad, S.Pfaller, D.Zahn,
“Multi-scale Modelling of plastic Deformation, Damage and Relaxation in Epoxy Resins”
Polymers 2022, 14, 3240.

188. P.Duchstein, P.I.Schodder, S.Leupold, T.Q.N. Dao, S.Kababya, M.R. Cicconi, D. de Ligny, V.Pipich, D.Eike, A.Schmidt, D.Zahn, S.E.Wolf
“Small-Molecular-Weight Additives Modulate Calcification by Interacting with Prenucleation Clusters on the Molecular Level”
Angew. Chem. Int. Ed. 2022, 61, e202208475.

187. A.Gadelmeier, M.Macht, D.Zahn,
“Molecular Simulation Analyses of Polymorphism Control Factors by the example of Carbamazepine Forms I-IV: a Blueprint for Industrial Drug Formulation?”
J.Pharm.Sci., 2022, 111, 2898-2906.

186. F.Hartmann, A.Benkada, S.Indris, M.Poschmann, H.Lühmann, P.Duchstein, D.Zahn, W.Bensch
“Directed Dehydratation as Synthetic Tool for Generation of a New Na4SnS4 Polymorph: Crystal Structure, Na+ Conductivity, and Influence of Sb-Substitution”
Angew. Chem. Int. Ed. 2022, 61, e202202182.

185. A.Shkatulov, B.Becit, D.Zahn
“Molecular dynamics simulations of nitrate/MgO interfaces and understanding metastability of thermochemical materials”,
ACS Omega, 2022, 7, 19, 16371–16379

184. T.Wonglakhon, D.Zahn
“Molecular dynamics simulation study of NH4+ and NH2- in liquid ammonia: interaction potentials, structural and dynamical properties”
J.Mol.Model., 2022, 28, 127.

183. T.Wonglakhon, D.Zahn
“On the role of Amides and Imides for understanding GaN Syntheses from Ammonia Solution: Molecular Mechanics Models of Ammonia, Amide and Imide Interactions with Gallium Nitride”
Chem.Phys.Chem., 2022, 23, e202200117.

182. S.M.Clark, B.Colas, D.E.Jacob, J.C.Neuefeind, H.Wang, K.L.Page, A.K.Soper, P.Duchstein, B.A.Zubiri, T.Yokosawa, V.Pipich, D.Zahn, E.Spieker, S.E.Wolf
“The nano- and meso-scale structure of amorphous calcium carbonate”
Sci.Rep., 2022, 12, 6870.

181. J.Reichstein, S.Schötz, M.Macht, S.Maisel, N.Stockinger, C.C.Collados, K.Schubert, D.Blaumeiser, S.Wintzheimer, A.Görling, M.Thommes, D.Zahn, J.Libuda, T.Bauer, K.Mandel
“Supraparticles for Bare-Eye H2 Indication and Monitoring: Design, Working Principle, and Molecular Mobility”
Adv.Funct.Mater., 2022, 2112379.

180. J.Konrad, D.Zahn
“Assessing the mechanical properties of molecular materials from atomic simulation”
AIMS Materials Science, 2021, 8, 867-880.

179. K.Karalis, D.Zahn, P.Nikolaos, N.Bojan, S. Churakov
“Deciphering the molecular mechanism of water boiling at heterogeneous interfaces”
Sci.Rep., 2021, 11, 19858.

178. M.Halik, M.Sarcletti, D.Zahn
“Magnetic water cleaning”
Nachr.Chem. 2021, 69, 43-46.

177. J.Konrad, R.H.Meißner, E.Bitzek, D.Zahn
“A molecular simulation approach to bond reorganization in epoxy resins: from curing to deformation and fracture”
ACS Polymer, 2021, 1, 165–174.

176. H.Park, J.H. Kim, D.Vivod, S.Kim, A.Mirzaei, D.Zahn, C.Park, S.S. Kim, M. Halik
“Chemical-recognition-driven selectivity of SnO2-nanowire-based gas sensors”
Nano Today, 2021, 40, 101265.

175. C.Schuschke, L.Fromm, J.Träg, C.Stumm, C.Hohner, R.Eschenbacher, S.Grau, D.Zahn, A.Görling, T.Bauer, J.Libuda
“A Molecular View of the Ionic Liquid Catalyst Interface of SCILLs: Coverage-Dependent Adsorption Motifs of [C4C1Pyr][NTf2] on Pd Single Crystals and Nanoparticles”
J.Phys.Chem.C., 2021, 125, 24, 13264–13272.

174. B.Becit, D.Zahn
“Tailoring Mesoporous Silica Nanomaterials from Molecular Simulation: Modelling the Interplay of Condensation Reactions, Surfactants and Space-fillers during Self Assembly”
Microporous Mesoporous Mat., 2021, 320, 111114.

173. M.Sarcletti, H.Park, J.Wirth, S.Englisch, A.Eigen, D.Drobek, D.Vivod, B.Friedrich, R.Tietze, C.Alexiou, D.Zahn, B.A.Zubiri, E.Spiecker. M.Halik
“The remediation of nano-/microplastics from water”
Materials Today, 2021, 48, 38-46

172. T.Hawly, F.Streller, M.Johnson, S.Miguez-Lago, N.Hammer, F.Hampel, D.Vivod, D.Zahn, M.Kivala, R.Branscheid, E.Spiecker, R.H. Fink
“Tailored solution-based N-heterotriangulene thin films: Unravelling the self-assembly”
Chem.Phys.Chem., 2021, 2, 1079–1087.

171. F.Zhang, J.A.Gavira, G.W.Lee, D.Zahn
“Non-classical Nucleation—Role of Metastable Intermediate Phase on Crystal Nucleation: An Editorial Prefix”
Crystals, 2021, 11, 174.

170. K.Wolf, H.Kühn, F.Boehm, L.Gebhardt, M.Glaudo, K.Agelopoulos, S.Ständer, P.Ectors, D.Zahn, Y.K.Riedel, D.Thimm, C.E.Müller, S.Kretschmann, A.N.Kremer, D.Chienf, N.Limjunyawongf, Q.Pengf, X.Dong, P.Kolkhir, J.Scheffel, M.Lykke Søgaard, B.Weigmann, M.F. Neurath, T.Hawro, M.Metz, M.J.M. Fischer, A.E.Kremer
“A Group of Cationic Amphiphilic Drugs Activates MRGPRX2 and Induces Scratching Behavior in Mice”
J. Allergy Clin. Immunol., 2021, 148, 505-522.

169. T.Wonglakhon, S.Maisel, A.Görling, D.Zahn
“An embedded atom model for Ga-Pd systems: from intermetallic crystals to liquid alloys”
J.Chem.Phys. 2021, 154, 014109.

168. H.Hwang, Y.C.Cho, S.Lee, S.Kim, P.Duchstein, D.Zahn, G.W.Lee
“Structural evolution of NaCl solution in high supersaturation: Precursor of early stage in two-step nucleation”
Chem.Sci., 2021, 12, 179-187.

167. P.Haines, D.Reger, J.Träg, V.Strauss, D.Lungerich, D.Zahn, N.Jux, D.M. Guldi
”On the Photophysics of Nanographene – Investigation of functionalized Hexa-peri-hexabenzocoronenes as Model Systems”
Nanoscale, 2021, 13, 801-809.

166. A.Pominov, J.Mueller-Hillebrand, J.Träg, D.Zahn
“Interaction models and molecular simulation systems of steel – organic friction modifier interfaces”
Tribol. Lett., 2021, 69, 14-21.

165. R.H.Meißner, J.Konrad, B.Boll, B.Fiedler, D.Zahn
“Molecular Simulation of Thermosetting Polymer Hardening: Reactive Events Enabled by Controlled Topology Transfer”
Macromolecules, 2020, 53, 22, 9698–9705.

164. A.Prihoda, J.Will, P.Duchstein, B.Becit, F.Lossin, T.Schindler, M.Berlinghof, H-G. Steinrück, F.Bertram, D.Zahn, T.Unruh
“The Interface between Water-Solvent Mixtures and a Hydrophobic Surface”
Langmuir, 2020, 36, 40, 12077–12086.

163. J.Knaus, M.Sommer, P.Duchstein, R.Gumeniuk, L.Akselrud, S.Sturm, G.Auffermann, C.Hennig, D.Zahn, J.Hulliger, E.Sturm,
“Polar structure formation in solid solution of strontium substituted fluorapatite-gelatin composites: from structural and morphogenetic aspects to pyroelectric properties”
Chem.Mater., 2020, 32, 19, 8619–8632.

162. S.Dutta, J.Rühler, M.Schikora, N.Deussner-Helfmann, M.Heilemann, T.Zatsepin, P.Duchstein, D.Zahn, G.Knör, A.Mokhir,
“Red light-triggered photoreduction of a nucleic acid template”
Chem. Comm., 2020, 56, 10026-10029.

161. E.Gu, X.Tang, S.Langner, P.Duchstein, Y.Zhao, L.Levchuk, V.Kalancha, T.Stubhan, J.Hauch, H.J.Egelhaaf, D.Zahn, A.Osvet, C.J.Brabec
“Robot-based high-throughput screening of antisolvents applied in precipitating lead halide perovskites”
Joule, 2020, 4, 1806-1822.

160. M.Macht, B.Becit, D.Zahn
“On the role of silica carrier curvature for the unloading of small drug molecules: a molecular dynamics simulation study”
J. Pharm. Sci., 2020, 109, 6, 2018-2023.

159. P. Becker, T. Wonglakhon, D. Zahn, D. Gudat, R. Niewa
“Approaching Dissolved Species in Ammonoacidic GaN Crystal Growth: A Combined Solution NMR and Computational Study”
Chem.Eur.J., 2020, 26, 7008–7017.

158. M.Burraschi, S.Sansotta, D.Zahn
“Polarization Effects in Dynamic Interfaces of Platinum Electrodes and Ionic Liquid Phases:
a Molecular Dynamics Study”
J. Phys. Chem. C., 2020, 124, 3, 2002-2007.

157. T.Wonglakhon, D.Zahn
“Interaction Potentials for modelling GaN precipitation and solid state polymorphism”
J.Phys.:Cond.Mat., 2020, 32, 205401-9.

156. H.Park, A.May, L.Portilla, H.Dietrich, F.Münch, T.Rejek, M.Sarcletti, L.Banspach,
D.Zahn, M.Halik
“Simple and efficient magnetic removal of glyphosate from water”
Nat. Sustain., 2020, 3, 129–135.

155. J.Wittmann, C.Henkel, J.Träg, J.Will, L.Stiegler, P.Strohriegl, A.Hirsch, T.Unruh,
D.Zahn, D.M. Guldi, M.Halik
“Mixed Organic Ligand Shells: Controlling the Nanoparticle Surface Morphology towards
Tuning the Optoelectronic Properties”
Small, 2020, 16, 1903729.

154. J.Träg, P.Duchstein, M.Hennemann, T.Clark, D.M.Guldi, D.Zahn
“Size-Dependent Local Ordering in Melanin Aggregates and its Implication on Optical Properties”
J.Phys.Chem.A, 2019, 123, 9403-9412.

153. H.P. Huinink, S. Sansotta, D. Zahn
“Defect-driven water migration in MgCl2 tetra- and hexahydrates”
J. Solid State Chem., 2019, 277, 221-228.

152. B.Becit, P.Duchstein, D.Zahn
“Molecular mechanisms of mesoporous silica formation from colloid solution:
ripening-reactions arrest hollow network structures”
PLOS One, 2019, 14, e0212731.

151. P.Ectors, D.Zahn
“Benchmarking and optimization of molecular simulation models of zinc dialkyldithio-
phosphate and calcium sulfonate oil additives”
J.Mol.Model., 2019, 25, 100.

150. M.Sarcletti, H.Dietrich, T.Luchs, D.Vivod, T.Rejek, L.Portilla, D.Zahn, A.Hirsch,
M.Halik
“Superoleophilic magnetic iron oxide nanoparticles for effective hydrocarbon removal
from water”
Adv. Funct. Mater., 2019, 29, 1805742.

149. J.E.Wittmann, L.M.S.Stiegler, C.Henkel, J.Träg, K.Götz, T.Unruh, D.Zahn, A.Hirsch,
D.Guldi, M.Halik
“Multifunctional and tunable surfaces based on pyrene functionalized nanoparticles”
Adv. Mater. Interfaces, 2019, 6, 1801930-1801940.

148. J. Träg, D. Zahn
“Improved GAFF2 parameters for fluorinated alkanes and mixed hydro- and fluoro carbons”
J. Mol. Model., 2019, 25, 39-46.

147. T.Wonglakhon, D.Zahn
“Molecular simulations as guides to ammonothermal syntheses of nitrides –
state of the art and perspectives”
Ammonothermal Synthesis and Crystal Growth of Nitrides – Chemistry and Technology,
Springer Nature Switzerland AG 2021, ISBN 978-3-030-56304-2.

146. C.Debus, B.Wu, T.Kollmann, P.Duchstein, M.Siglreitmeier, S.Herrera,
D.Benke,D.Kisailus, D.Schwahn, V.Pipich, D.Faivre, D.Zahn, H.Cölfen
“Bio-inspired Multifunctional Layered Magnetic Hybrid Materials”
Bioinspired Biomimetic and Nanobiomaterials, 2019, 8, 1-66.

145. P.Duchstein, P.Ectors, D.Zahn
“Molecular simulations of crystal growth: From understanding to tailoring”
Advances in Inorganic Chemistry, 2019, 73, 507-529.

144. S.Schimmel, P.Duchstein, T.G.Steigerwald,A.C.L Kimmel, E.Schlücker,
D.Zahn, R.Niewa, P.Wellmann
“In situ x-ray monitoring of transport and chemistry of Ga-containing
intermediates under ammonothermal growth conditions of GaN”
J. Cryst. Growth. 2018, 498, 214-223.

143. M.Walther, D.Zahn
“From bismuth oxide/hydroxide precursor clusters towards stable oxides:
Proton transfer reactions and structural reorganization govern the
stability of [Bi18O13(OH)10]-nitrate clusters”
Chem.Phys.Lett. 2018, 691, 87-90.

142. D.Zahn
“On the solvation of metal ions in liquid ammonia: a molecular
simulation study of M(NH2)x(NH3)y complexes as functions of pH”
RSC Advances, 2017, 7, 54063-54067.

141. J.Anwar, D.Zahn
“Polymorphic Phase Transitions: Macroscopic Theory and Molecular
Simulation”
Advanced Drug Delivery Reviews, 2017, 117, 47-70.

140. S.Sansotta, D.Zahn
“Solvation structure and dynamics of Ag+ in aqueous ammonia solutions:
a molecular simulation study”
J.Chem.Phys., 2017, 147, 114506.

139. H.Dietrich, D.Zahn
“Molecular Mechanisms of Solvent-Controlled Assembly of Phosphonate
Monolayers on Oxide Surfaces”
J.Phys.Chem. C. 2017, 121, 18012—18020.

138. D.Zahn
“A molecular simulation study of the auto-protolysis of ammonia
as a function of temperature”
Chem.Phys.Lett. 2017, 682, 55-59.

137. H.P. Huinink, D.Zahn
“Elucidating water dynamics in MgCl2 hydrates from molecular
dynamics simulation”
Solid State Sciences 2017, 69, 64-70.

136. R.Kniep, J.Wulfes, D.Zahn, W.Leif
“The sense of balance in humans: Structural features of otoconia
and their response to linear acceleration”
PLoS ONE 2017, 12, e0175769.

135. H.Dietrich, T.Schmaltz, M.Halik, D.Zahn
“Molecular Simulation of Phosphonic Acid—Aluminum Oxide self-
organization and their evolution into ordered monolayers”
Phys.Chem.Chem.Phys. 2017, 19, 5137-5144.

134. T.Martin, P.Niemietz, D.Greim, P.Ectors, J.Senker,
D.Zahn, J.Breu
“Fundamental theoretical and practical investigations of the
polymorph formation of small amphiphilic molecules, their
co-crystals and salts”
Z.Krist. 2017, 232, 55—67.

133. M.Weber, M.Schlesinger, M.Walther, D.Zahn, C.A. Schalley,
M.Mehring
“Investigations on the growth of bismuth oxido clusters and the
nucleation to give metastable bismuth oxide modifications”
Z.Krist. 2017, 232, 185—207.

132. A. Schiener, E.Schmidt, C.Bergmann, S.Seifert, D.Zahn, A.Krach,
R.Weihrich, A.Magerl
“The formation of CdS quantum dots and Au nanoparticles”
Z.Krist. 2017, 232, 39—46.

131. D.Zahn
“Multi-scale simulations of apatite-collagen composites:
from molecules to materials”
Front. Mater. Sci. 2017, 11, 1-12.

130. D. Zahn
“Modelling crystal nucleation, growth and polymorphic transitions”
in Handbook of Solid State Chemistry 6, vol.5: Theoretical Description,
Eds. R.Dronskowsky, S.Kikkawa, A.Stein, ISBN: 978-3-527-32587-0
Wiley, Weinheim 2017.

129. T. Milek, D. Zahn
“A surfactants walk to work: modes of action of citrate controlling
(10-10) and (000-1) zinc oxide surface growth from solution”
Z. Anorg. Allg. Chem., 2016, 642, 902-905.

128. D. Zahn, P. Duchstein
“Multi-scale modelling of deformation and fracture in a biomimetic
apatite-protein composite: Molecular-scale processes lead to
resilience at the µm-scale”
PLOS One, 2016, 11, e0157241.

127. S. Permien, S. Indris, A.L. Hansen, M. Scheuermann, D. Zahn,
U. Schürmann, G. Neubüser, L. Kienle, E. Yegudin, W. Bensch
“Elucidation of the Conversion Reaction of CoMnFeO4 Nanoparticles
in Lithium Ion Battery Anode via Operando Studies”
ACS Appl. Mater. Interfaces, 2016, 8, 15320—15332.

126. M. Zobel, A. Windmüller, E.M. Schmidt, K. Götz, T. Milek,
D. Zahn, S.A.J. Kimber, J.M. Hudspeth,R.B. Neder
“The evolution of crystalline ordering for ligand-ornamented
zinc oxide nanoparticles”
Cryst.Eng.Comm., 2016, 18, 2163-2172.

125. H. Dietrich, S. Scheiner, L. Portilla, D. Zahn, M. Halik
“Improving the Performance of Organic Thin-Film Transistors by
Ion Doping of Ethylene Glycol Based Self-Assembled Monolayer
Hybrid Dielectrics”
Advanced Materials, 2015, 27, 8023—8027.

124. P. Ectors, J. Anwar, D. Zahn
“Two-step nucleation versus self-poisoning: An unexpected mechanism
of asymmetrical molecular crystal growth”
Cryst. Growth & Design, 2015, 15, 5118-5123.

123. C. Krausse, T. Milek, D. Zahn
“Molecular modelling of amorphous, non-woven polymer networks”
J.Mol.Model, 2015, 21, 263.

122. P. Duchstein, T. Clark, D. Zahn
“Atomistic Modeling of a KRT35/KRT85 Keratin Dimer: folding in
aqueous solution and unfolding under tensile load”
Phys.Chem.Chem.Phys., 2015,17, 21880-21884.

121. T. Milek, R. Kirschbaum, M. v.Gernler, C. Luebbert, D. Segets,
T. Drewello, W. Peukert, D. Zahn
“On the mechanism of Zn4O-acetate precursors ripening to ZnO:
how dimerization is promoted by hydroxide incorporation ”
J.Chem.Phys., 2015, 143, 064501.

120. P. Ectors, S. Somwang, J. Chatchawalsaisin, D. Zahn, J. Anwar
“The molecular mechanism of α-recorcinol’s asymmetric crystal
growth from the melt”
Cryst. Growth & Design, 2015, 15 (8), 4026—4031.

119. A. Schiener, A. Magerl, A. Krach, S. Seifert, H.-G. Steinrück,
J. Zagorac, D. Zahn, R. Weihrich
“In-situ investigation of two-step nucleation and growth of CdS
nanoparticles from solution”
Nanoscale, 2015, 7, 11328-11333.

118. D. Zahn
“Thermodynamics and kinetics of pre-nucleation clusters, classical
and non-classical nucleation”
Chem.Phys.Chem., 2015,16 (10), 2069-2075.

117. C. Meltzer, H. Dietrich, D. Zahn, W. Peukert, B. Braunschweig
“Self-Assembled Monolayers Get Their Final Finish via a
Quasi-Langmuir-Blodgett Transfer”
Langmuir 2015, 31 (16), pp 4678—4685.

116. P. Duchstein, T.Milek, D.Zahn
“Molecular mechanisms of ZnO nanoparticle dispersion in solution:
modeling of surfactant association, electrostatic shielding and
counter ion dynamics”
PLoS ONE 10(5): e0125872.

115. T.Milek, P. Duchstein, D.Zahn
“Molecular modeling of (1 0 -1 0) and (0 0 0 -1) zinc oxide surface
growth from solution: islands, ridges and growth-controlling additives”
CrystEngComm, 2015, 17, 6890-6894.

114. M.Helminger, B. Wu, T.Kollmann, M.Neubauer, G.Nagy, D.Schwahn,
V.Pipich, D.Faivre, D.Zahn, A.Fery, H. Cölfen
“Multifunctional layered magnetic composites”
Beilstein J. Nanotech. 6 (2015) 134-148.

113. P.Ectors, P.Duchstein, D.Zahn,
“From oligomers towards a racemic crystal: molecular simulation
of DL-norleucine crystal nucleation from solution”
CrystEngComm, 2015, 17, 6884 – 6889.

112. M. Walther, D.Zahn,
“Molecular Mechanisms of [Bi6O4(OH)4](NO3)6 precursor
activation, agglomeration and ripening towards Bismuth
Oxide nuclei”
Eur.J.Inorg.Chem., 7 (2015) 1178-1181.

111. T.Milek, D.Zahn,
“Molecular Simulation of Ag Nanoparticle Nucleation from
Solution: Redox-Reactions Direct the Evolution of Shape
and Structure”
Nanoletters, 14 (2014) 4913-4917.

110. T.Shubina, D.Sharapa, C.Schubert, D.Zahn, M.Halik,
P.Keller, S.Pyne, S.Jennepalli, D.M.Guldi, T.Clark,
“Fullerene van der Waals Oligomers as Electron Traps”
J. Am. Chem. Soc., 136 (2014), 10890—10893.

109. C.Meltzer, J.Paul, H.Dietrich, C.Jaeger, T.Clark,
D.Zahn, J.Braunschweig, W.Peukert
“Indentation and Self-Healing Mechanisms of a Self-Assembled
Monolayer – A Combined Experimental and Modeling Study”
J. Am. Chem. Soc., 136 (2014), 10718—10727.

108. P.Ectors, P.Duchstein, D.Zahn
“Nucleation mechanisms of a polymorphic molecular crystal:
solvent-dependent structural evolution of benzamide
aggregates”
Cryst. Growth & Design, 14 (2014) 2972—2976.

107. D.Zahn, E. Bitzek
“Shearing in a biomimetic apatite-protein composite:
molecular dynamics of slip zone formation, plastic flow and
backcreep mechanisms”
PLOS one, 9 (2014) e93309.

106. M.Somer, H.G.v.Schnering, O. Hochrein, D. Zahn
“A profound analysis of Rb2[PH] and Cs2[PH] and the role of
[PH]2- ions during temperature-induced solid-solid phase
transitions”
Solid State Communications,188 (2014) 32-35.

105. H.H.Damkier, K.Josephsen, Y.Takano, D.Zahn, O.Fejerskov,
S.Frische
“Fluctuations in pH of maturing surface enamel area result
of cycles of H+ -secretion by ameloblasts and variations in
enamel buffer characteristics”
Bone, 60 (2014) 227-234.

104. M. Helminger, B.H. Wu, T. Kollmann, D. Benke, D. Schwahn,
V. Pipich, D. Faivre, D. Zahn, H. Coelfen
“Synthesis and Characterization of gelatin based magnetic hydrogels”
Adv.Funct.Mater., 24 (2014) 3187-3196.

103. T. Milek, T. Doepper, C. Neiss, A. Goerling, D.Zahn
“Charge distribution analysis in Ag(n)m+ clusters:
molecular modeling and DFT calculations”
J.Mol.Model., 20 (2014) 2111.

102. T. Milek, B. Meyer, D.Zahn
“A first-principles based force-field for Li+ and OH- in
ethanolic solution”
J.Chem.Phys., 139 (2013) 144506.

101. P.Duchstein, R. Kniep, D. Zahn
“On the function of saccharides during the nucleation of
calcium carbonate — protein bio-composites”
Cryst. Growth & Design, 13 (2013) 4885-4889.

100.D. Zahn, J. Anwar
“Collective Displacements in a Molecular Crystal Polymorphic
Transformation”
RSC Advances, 3 (2013) 12810-12815.

99. D. Zahn
“Molecular Simulation of Fundamental Processes in Nanoparticle-
Polymer-Nanoparticle Systems under Tensile Load”
Int. J. Mater. Mech. Man. 1 (2013) 306-308.

98. D. Zahn
“Nucleation mechanism and kinetics of the perovskite to post-
perovskite transition of MgSiO3 under extreme conditions”
Chem. Phys. Lett., 573 (2013) 5-7.

97. P. Ectors, D. Zahn
“Analysis of the molecular interactions governing the
polymorphism of benzamide – a guide to synthesis?”
Phys. Chem. Chem. Phys., 15 (2013) 9219-9222.

96. P. Ectors, D. Ectors, D. Zahn
“Structure and interactions in benzamide molecular crystals”
Mol. Sim., 39 (2013) 1079-1083.

95. C.M. Jaeger, T. Schmaltz, M. Novak, A. Khassonov,
A. Vorobiev, M. Hennemann, A. Krause, H. Dietrich, D. Zahn,
A. Hirsch, M. Halik, T. Clark
“Improving the charge transport in self-assembled monolayer
field-effect transitors: from theory to devices”
J. Am. Chem. Soc., 135 (2013) 4893-4900.

94. C.Butterhof, T.Martin, P.Ectors, D.Zahn, P.Niemietz,
J.Senker, C.Naether, J.Breu
“Thermoanalytical Evidence of Metastable Molecular Defects
in Form I of Benzamide”
Cryst. Growth & Design, 12 (2012) 5365-5372.

93. T. Milek, P. Duchstein, D. Zahn
“Molekulardynamik: Mit Simulationen Nanokristallen und
-kompositen auf der Spur”
Nachr. Chem., 3 (2012) 868-871.

92. G.A. Ozpinar, F.R. Beierlein, W. Peukert, D. Zahn, T.Clark
“A test of improved force field parameters for urea:
molecular-dynamics simulations or urea crystals”
J.Mol.Model, 18 (2012) 3455-3466.

91. D. Zahn, P. Heitjans, J. Maier
“From composites to solid solutions:
modelling of ionic conductivity in the CaF2-BaF2 system”
Chem.Eur.J., 18 (2012) 6225-6229.

90. A. Thomas, E. Rosseeva, O. Hochrein, W. Carrillo-Cabrera,
P. Simon, P. Duchstein, D. Zahn, R. Kniep
“Mimicking the Growth of a Pathologic Biomineral:
Shape Development and Structures of Calcium Oxalate Dihydrate
in the Presence of Polyacrylic Acid”
Chem.Eur.J., 18 (2012) 4000-4009.

89. P. Duchstein, C. Neiss, A. Goerling, D. Zahn
“Molecular Mechanics Modeling of Azobenzene-based
Photoswitches”
J. Mol. Model., 18 (2012) 2479-2482.

88. D. Zahn
“Tackling time-reversibility in transition path sampling
molecular dynamics simulations”
Mol. Sim., 38 (2012) 211-217.

87. D. Benoit, P. Ectors, J. Breu, D. Zahn
“A new polymorph (IV) of benzamide: structural characterization
and mechanism of the I-IV phase transition”
Chem. Phys. Lett., 514 (2011) 274-277.

86. D. Zahn, S. Herrmann, P. Heitjans
“On the mechanism of ionic conductivity in BaLiF3:
a molecular dynamics study”
Phys.Chem.Chem.Phys., 13 (2011) 21492-21495.

85. C.Lauser, D.Zahn, H.Coelfen
“Bariumtitanate Nanoparticle Self Organization in an External
Electric Field”
J. Mater. Chem., 21 (2011) 16978-16982.

84. D. Zahn
“Shearing Mechanisms of MgSiO3 at conditions of the Earth’s
D” layer”
Geophys. Res. Lett., 38 (2011) L16319-L16322.

83. D.Zahn, J.Anwar
“Size-dependent phase stability of a molecular nanocrystal:
a proxy for investigating the early stage of crystallization”
Chem. Eur. J., 17 (2011) 11186-11192.

82. D.Zahn
“Molecular Dynamics Simulation of Ionic Conductors: Perspectives
and Limitations”
J. Mol. Model., 17 (2011) 1531-1535.

81. L.Miersch, M.Schlesinger, R.W.Troff, C.A.Schalley,
T.Rueffer, H.Lang, D.Zahn, M.Mehring
“Hydrolysis of a Basic Bismuth Nitrate – Formation and Stability
of Novel Bismuth Oxido Clusters”
Chem. Eur. J., 17 (2011) 6985-6990.

80. D.Zahn
“Modeling martensic transformations in crystalline solids:
validity and redesign of geometric approaches”
Z. Krist., 226 (2011) 568-575.

79. O.Hochrein, D. Zahn
“On the Molecular Mechanisms of the Acid-Induced Dissociation
of Hydroxy-Apatite in Water”
J. Mol. Model., 17 (2011) 1525-1528.

78. M.Borna, J.Hunger, A.Ormeci, D.Zahn, U.Burkhardt,
W.Carrillo-Cabrera, R.Cardoso-Gil, R.Kniep
“High-Pressure High-Temperature Synthesis and Crystal
Structure of the Isotypic Rare Earth (RE) – Thioborate –
Sulfides RE9[BS3]2[BS4]3S3, (RE = Dy – Lu)”
J. Solid State Chem., 184 (2011) 296-303.

“Atomistisches Verstaendnis der Keimbildung und des Kristall-
wachstums durch molekulare Simulationen”
Angew. Chem. 123 (2011) 2042-2061.

77. J. Anwar, D. Zahn,
“Uncovering Molecular Processes in Crystal Nucleation using
Molecular Simulation”
Angew. Chem., Int. Ed. 50 (2011) 1996-2013.

76. P.Duchstein, D. Zahn
“Atomistic Modeling of Apatite-Collagen Composites from
Molecular Dynamics Simulations extended to Hyperspace”
J. Mol. Model., 17 (2011) 73-79.

75. D.Zahn
“A Molecular Rationale of Shock Absorption and Self-Healing in
a Biomimetic Apatite-Collagen Composite under Mechanical Load”
Angew. Chem. Int.Ed., 49 (2010) 9405-9407.

74. D. Zahn, H. Tlatlik
“Atomistic in-situ Investigation of the Morphogenesis of Grains
during pressure-induced phase transitions: Molecular Dynamics
Simulations of the B1-B2 Transformation of RbCl”
Chem. Eur. J., 16 (2010) 13385-13389.

73. L. Miersch, T. Rueffer, H. Lang, S. Schulze, M. Hietschold,
D. Zahn, M. Mehring
“A Novel Water-soluble Hexanuclear Bismuth Oxido Cluster –
Synthesis, Structure and Complexation with Polyacrylate”
Eur. J. Inorg. Chem. 30 (2010) 4763-4769.

72. J.Brickmann, R.Parpacone, S.Kokolakis, D.Zahn, P.Duchstein,
W.Carrillo-Cabrera, P.Simon, R.Kniep
“Fluorapatite-Gelatine Nanocomposite Superstructures: New Insighs
into a Biomimetic System of High Complexity”
Chem. Phys. Chem. 11, (2010) 11851-11853.

71. M.Borna, J.Hunger, A.Ormeci, D.Zahn, R.Kniep
“On the Crystal Structure of RE3[BS3]2[BS4]3S3 (RE = Dy —Lu)”
Z. Anorg. Allg. Chem. 636 (2010) 2033—2116.

70. O. Pecher, S.T. Kong, T. Goebel, V. Nickel, K. Weichert,
C. Reiner, H.J. Deiseroth, J. Maier, F. Haarmann, D. Zahn
“Atomistic Characterization of Li+ Mobility and Conductivity
in Li7-xPS6-xIx Argyrodites from Molecular Dynamics Simulations,
Solid-State NMR and Impedance Spectroscopy”
Chem. Eur. J. 16, (2010) 2198-2206.

69. T. Milek, P. Duchstein, G. Seifert, D. Zahn
“Motif Reconstruction in Clusters and Layers: Benchmarks for
the Kawska-Zahn Approach to model Crystal Formation”
Chem. Phys. Chem. 11 (2010) 847-852.

68. S.T. Kong, H.J. Deiseroth, C. Reiner, Ö. Gün, E. Neumann,
C. Ritter, D. Zahn
“Li-Argyrodites with P and As: Order and Disorder of
Lithium Atoms, Crystal Chemistry, Phase Transitions”
Chem. Eur. J. 16 (2010) 2198-2206.

67. M. Borna, J. Hunger, D. Zahn, A. Ormeci, R. Kniep
“Crystal Structure of the Rare Earth (RE) Thioborates
RE6B3.33S14 (RE=Lu,Ho)”
Acta Cryst. A65 (2009) s330-s331.

66. J. Frenzel, G. Seifert, D. Zahn
“Surface Effects in the pressure-induced structural
Transformation of a ZnO Nanorod”
Z. Anorg. Allg. Chem. 635 (2009) 1773-1776.

65. A. Kawska, P. Duchstein, O. Hochrein, D. Zahn
“Atomistic Modelling of Ion Aggregation from solution and
the Self-Organization of nanocrystals and nanocomposites”
Chem. Cent. J. 3 (2009) 33.

64. D.Zahn, H.Tlatlik, D.Raabe
“Modelling of Dislocation Patterns of small and high
Angle Grain Boundaries in Aluminium”
Comput. Mater. Sci., 46 (2009 293-296.

63. P.Duchstein, O.Hochrein, D.Zahn
“Motif Identification in Solid Materials”
Z. Anorg. Allgem. Chem. 635 (2009) 649-652.

62. D.Zahn
“Molecular Dynamics Simulation of optimized Shearing
Routes in single- and polycrystalline Aluminum”
Comput. Mater. Sci., 45 (2009) 845-848.

61. D.Zahn, O.Hochrein
“Atomistic Mechanism of Superionic Ion Conductivity
in Fluorite”,
Solid State Ionics 180 (2009) 116-119.

60. D.Zahn, O.Hochrein, X.Guo, J.Maier
“Molecular Dynamics Modeling of nano-scale CaF2/BaF2
heterolayer structures”,
J. Phys. Chem. C 113 (2009) 1315-1319.

59. D. Zahn
“On the Role of the Solvent in Biosystems:
Atomistic Insights from Computer Simulations”
Front. Biosci. 14 (2009) 3586-3593.

58. D.Zahn
“Length-dependent Nucleation Mechanisms rule the
Vaporization of n-Alkanes”,
Chem. Phys. Lett. 467 (2008) 80-83.

57. D.Zahn, F.Haarmann, Y.Grin
“Atomistic Simulation Study of Cu0.327Ni0.673 Alloys:
from Solid Solution to Phase Segregation”
Z. Anorg. Allgem. Chem. 634 (2008) 2562-2566.

56. A.Kawska, P.Duchstein, O.Hochrein, D.Zahn
“Atomistic Mechanism of ZnO Nucleation from Ethanolic
Solution: Ion Association, Proton Transfer and
Selforganization”
Nanoletters, 8 (2008) 2336-2340.

55. P.Duchstein, O.Hochrein, D.Zahn
“Automated Motif Identification in Solids”
Z. Anorg. Allgem. Chem., 634 (2008) 2035.

54. A.Kawska, P.Duchstein, O.Hochrein, D.Zahn
“From Ion Aggregation to Nanocrystal (Self-)organization:
a Transferable Simulation Platform”
Z. Anorg. Allgem. Chem., 634 (2008) 2017.

53. D.Zahn, O.Hochrein
”On the Composition and atomic Arrangement of Calcium-
deficient Hydroxyapatite: An ab-initio Analysis“
J. Solid State Chem., 181 (2008) 1712-1716.

52. A.Kawska, O.Hochrein, J.Brickmann, R.Kniep, D.Zahn
“On the Nucleation Mechanism of Fluorapatite-Collagen
Composites: Ion Association and Motif Control by Collagen
Proteins”
Angew. Chem. Int. Ed., 120 (2008) 5060-5063.

51. R.Paparcone, N.Riemann, M.Zerara, J.Brickman, D.Zahn,
P.Simon, R.Kniep,
“On the generation of intrinsic electric dipole fields as
the basis for the understanding of the morphogenesis of
fluoroapatite-gelatine nano-composites”,
Chem. Cent. J., 2 (2008) 1.

50. D.Zahn
”Minimum Energy Pathways of brittle and ductile Deformation/
Fracture Processes“
J. Chem. Phys., 128 (2008) 184707-6.

49. D.Zahn
“On the atomistic Mechanisms of Alkane (Methane-Pentane)
Separation by Distillation: A Molecular Dynamics Study”
J. Phys. Chem. B., 111 (2007) 12518-12523.

48. S.E.Boulfelfel, D.Zahn, Y.Grin, S.Leoni
“Walking the path from B4 to B1 type
structures in GaN”
Phys. Rev. Lett., 99 (2007) 125505.

47. D.Zahn, O. Hochrein, A. Kawska, G.Seifert, Y.Grin,
R.Kniep, S.Leoni
“Extending the Scope of “In-Silico Experiments”:
Theoretical Approaches for the Investigation of Reaction
Mechanisms, Nucleation Events and Phase Transitions”
Sci. Tech. Adv. Mater., 8 (2007) 434-441.

46. D.Zahn
“Atomistic Mechanisms of Phase Separation and Formation
of Solid Soliutions: Model Studies of NaCl, NaCl/NaF and
Na(Cl1-xBrx) Crystallization from the Melt”
J. Phys. Chem. B., 111 (2007) 5249-5253.

45. D.Zahn, O.Hochrein, A.Kawska, J.Brickmann, R.Kniep
“Towards an Atomistic Understanding of Apatite-Collagen
Biomaterials: Linking Molecular Simulation Studies of
Complex-, Crystal- and Composite-Formation to
Experimental Findings”
J. Mater. Sci., 42 (2007), 8966-8973.

44. A.Kawska, J.Brickmann, R.Kniep, D.Zahn
“Aus der Geburtsstube von Nanokristallen:
Computersimulationen der Aggregation von Ionen und der
Entstehung geordneter Strukturen”
Wiss.Zeit. TU Dresden, 56 (2007) 19-23.

43. T.Schepers, J.Brickmann, O.Hochrein, D.Zahn
“Atomistic Simulation Study of Calcium, Phosphate and
Fluoride Ion Association to the Teleopeptide-Tails of
Collagen: Initial Steps to Biomineral Formation”
Z. Anorg. Allgem. Chem., 633 (2007) 411.

42. Y.Huang, O.Hochrein, D.Zahn, Y.Prots, H.Borrmann, R.Kniep
“Control of Channel Shapes in a Microporous
Manganese(II)-Borophosphate Framework by Variation of
Size and Shape of Organic Template Cations”
Chem. Eur. J., 13 (2007) 1737.

41. S.E.Boulfelfel, D.Zahn, O.Hochrein, Y.Grin, S.Leoni
“Low-Dimensional Sublattice Melting by Pressure:
Superionic Conduction in the Phase Interfaces of the
Fluorite-to-Cotunnite Transition of CaF2”
Phys. Rev. B., 74 (2006) 94106.

40. D.Zahn
“Competing Evaporation and Condensation Processes
during the Boiling of Methane”
J. Phys. Chem. B., 110 (2006) 19601.

39. S.E.Boulfelfel, D.Zahn, O.Hochrein, Y. Grin, S.Leoni
“Low-Dimensional Sublattice Melting by Pressure:
Superionic Conduction in the Phase Interfaces of the
Fluorite-to-Cotunnite Transition of CaF2”
Z. Anorg. Allg. Chem., 632 (2006) 2121.

38. S.Leoni, D.Zahn
“Full-Featured Simulation of Solid-Solid Phase
Transformations”
Z. Anorg. Allg. Chem., 632 (2006) 2086.

37. A.Kawska, D.Zahn
“Investigation of Crystal Formation from Molecular
Dynamics Simulation”
Z. Anorg. Allg. Chem., 632 (2006) 2085.

36. D.Zahn, S.Leoni
“Mechanisms and Nucleation Characteristics of Pressure-
Induced Structural Transitions of Potassium Halides:
A Question of Ion Softness and Hardness”
J. Phys. Chem. B., 110 (2006) 10873.

35. P.Simon, D.Zahn, H.Lichte, R.Kniep
“Intrinsic Electric Dipole Fields: Introduction of
Hierarchical Form-Developments in Fluorapatite-
Gelatin-Nanocomposites. A General Principle for
Morphogenesis of Biominerals?”
Angew. Chem. Int. Ed., 45 (2006) 1911.

– “Biomimetic Fluorapatite-Gelatin Nanocomposites:
Structure-Controlling Pretreatment of Gelatin Matrices
by Ion Impregnation and its Implications on the
Composite Morphology”
Angew. Chem. Int. Ed., 45 (2006) 1905.

34. H.Tlatlik, P.Simon, A.Kawska, D.Zahn, R.Kniep
“Biomimetische Fluorapatit-Gelatine-Nanokomposite:
Vorstrukturierung von Gelatine-Matrices durch Ionen-
impraegnierung und Auswirkung auf die Formentwicklung”
Angew. Chem., 118 (2006) 1939.

33. A.Kawska, J.Brickmann, R.Kniep, O.Hochrein, D.Zahn
“An Atomistic Simulation Scheme for Modeling Crystal
Formation from Solution”
J. Chem. Phys., 124 (2006) 24513.

32. D.Zahn
“Exploring the Mechanisms of Reactions in Solution from
Transition Path Sampling Molecular Dynamics Simulations”
J. Chem. Theo. Comput., 2 (2006) 107.

31. D.Zahn, O.Hochrein
“The Role of Substitutional Defects in Order/Disorder
Phenomena of OH- Ions in Hydroxyapatite”
Z. Anorg. Allgem. Chem., 632 (2006) 79-83.

30. D.Zahn, O.Hochrein, S.Leoni
“Multi-Centered, Multi Domain Pressure Induced Phase
Transition of Kalium Fluoride”
Phys. Rev. B., 72 (2005) 094106-10.

29. D.Zahn, Y.Grin, S.Leoni
“The Mechanism of the Pressure-Induced Wurtzite to
Rocksalt Transition of Cadmium Selenide”
Phys. Rev. B., 72 (2005) 064110-17.

28. D.Zahn
“Unprejudiced Identification of Reaction Mechanisms from
Biased Transition Path Sampling”
J. Chem. Phys., 123 (2005) 044104-11.

27. D.Zahn
“Ketten und Löcher im Wasser”
Nachrichten aus der Chemie 7/8, (2005) 751-756.

26. S.Leoni, D.Zahn
“Nucleation and Growth in Solid-Solid Phase Transitions”
Acta Cryst. A61, (2005) C14.

25. O.Hochrein, R.Kniep, D.Zahn
“Atomistic Simulation Study of the Order-Disorder
(Monoclinic to Hexagonal) Phase Transition of
Hydroxyapatite”
Chem. Mater. 17, (2005) 1978-1981.

24. A.Kawska, J.Brickmann, O.Hochrein, D.Zahn
“From Amorphous Aggregates to Crystallites:
Modelling Studies of Crystall Growth in Vacuum”
Z. Anorg. Allg. Chem., 631, (2005) 1172-1176.

23. D.Zahn, O.Hochrein
“Molecular Dynamics Simulation of the Diffusion of Schottky-
Defects in Hydroxyapatite”
Z. Anorg. Allg. Chem., 631, (2005) 1134-1138.

22. D.Zahn
“How does water boil?”
Phys. Rev. Lett. 93, (2004) 227801-04.

21. D.Zahn, G.Seifert
“Molecular Dynamics Simulation of Rare Reaction Events in
Complex Systems: Pressure Induced Incorporation of
Helium into C60”
J. Phys. Chem. B. 108 (2004) 16495-16498.

20. D.Zahn
“On the Role of Water in Amide Hydrolysis”
Eur. J. Org. Chem. 19 (2004) 4020-4023.

19. O.Hochrein, D.Zahn, R.Kniep, J.Brickmann
“Über die Anordnung der OH- Ionen in Hydroxylapatit”
Z. Anorg. Allg. Chem. 630 (2004) 1740.

18. S.Leoni, D.Zahn
“On the Mechanism of the Pressure Driven B1-B2 Transition
in NaCl”
Z. Anorg. Allg. Chem. 630 (2004) 1738.

17. D.Zahn
“Atomistic Mechanism of Calcium and Phosphate Aggregation in
Aqueous Solution”
Z. Anorg. Allg. Chem. 630 (2004) 1507-1511.

16. D.Zahn
“Molecular Dynamics Investigation of the Pressure Induced
B1 to B2 Phase Transition of RbBr”
J. Solid State Chem. 177 (2004) 3590-3594.

15. D.Zahn and S.Leoni
“Nucleation and Growth in Pressure-Induced Phase Transitions
from Molecular Dynamics Simulations: Mechanism of the
Reconstructive Transformation of NaCl to the CsCl-type
structure”
Phys. Rev. Lett. 92 (2004), 250201-04.

14. D.Zahn and S.Leoni
“Mechanism of the Pressure-Induced Reconstructive Phase
Transformation of KCl from the NaCl type to the CsCl type
Structure”
Z. Kristallogr. 219 (2004), 345-347.

13. S.Leoni and D.Zahn
“Putting the Squeeze on NaCl: Modelling and Simulation of
the Pressure Driven B1-B2 Phase Transition”
Z. Kristallogr. 219 (2004), 339-344.

12. D.Zahn
“Investigation of the Complex Reaction Coordinate of
Acid Catalyzed Amide Hydrolysis from Molecular
Dynamics Simulations”
Chem. Phys., 300 (2004), 79-83.

11. D.Zahn
“Atomistic Mechanism of NaCl Nucleation from
Aqueous Solution”
Phys. Rev. Lett.,92 (2004), 40801-05.

10. D.Zahn
“Car-Parrinello Molecular Dynamics Simulation of
Base-Catalyzed Amide Hydrolysis in Aqueous Solution”
Chem. Phys. Lett., 383 (1-2) (2004), 134-137.

9. D.Zahn
“Theoretical Study of the Mechanisms of Acid Catalyzed
Amide Hydrolysis in Aqueous Solution”
J. Phys. Chem. B., 107 (2003), 12303-12306.

8. D.Zahn and O.Hochrein
“Computational Study of Interfaces between Hydroxy-Apatite
and Water”
Phys. Chem. Chem. Phys., 5 (18) (2003), 4004-4007.

7. H.Can, D.Zahn, M.Balci and J.Brickmann
“The influence of heteroatoms on the extent of double
bond pyramidalization”
Eur. J. Org. Chem., 6 (2003) 1111-1117.

6. D.Zahn, B.Schilling and S.M.Kast
“Enhancement of the Wolf damped Coulomb potential:
Static, dynamic, and dielectric properties of liquid water
from molecular simulation”
J. Phys. Chem. B., 106 (2002), 10725-10732.

5. D.Zahn, K.F.Schmidt, S.M.Kast and J.Brickmann
“Quantum/classical investigation of amide protonation in
aqueous solution”
J. Phys. Chem. A., 106 (2002), 7807-7812.

4. D.Zahn and J.Brickmann
“Molecular dynamics study of water pores in a phospholipid
bilayer”
Chem. Phys. Lett., 352 (5-6) (2002), 441-446.

3. D.Zahn and J.Brickmann
“Quantum-classical simulation of proton transport via a
phospholipid bilayer”
Phys. Chem. Chem. Phys. 3 (5) (2001), 848-852.

2. D.Zahn and J.Brickmann
“A comparative study of proton migration in water and
deuteron transport in heavy water by means of mixed
quantum/classical molecular dynamics simulation”
Chem. Phys. Lett. 331 (2-4) (2000), 224-228.

1. D.Zahn and J. Brickmann
“Quantum-Classical Simulation of Proton Migration in Water”
Israel J. Chem. 39 (1999), 469-482.